metalaxyl_CONF49_octanol

Title:	metalaxyl_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380470
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H21NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metalaxyl_CONF49_octanol
O	-2.475282	-0.504066	1.259773
O	-0.240012	3.362794	-0.847712
O	-1.727942	1.118142	-1.019316
O	-3.397127	-1.510866	-0.505647
N	-0.129530	-0.222208	-0.185098
C	-1.006388	-1.377043	-0.383098
C	1.244210	-0.409317	0.155453
C	1.670010	-0.243972	1.474800
C	2.138695	-0.773626	-0.861762
C	-0.500621	-2.617867	0.342754
C	-0.595998	0.985291	-0.587455
C	-2.427941	-1.105770	0.084706
C	3.019326	-0.448449	1.762378
C	3.474118	-0.969000	-0.534708
C	0.747999	0.159613	2.586094
C	1.674608	-0.964037	-2.274944
C	3.913096	-0.808944	0.771621
C	0.354479	2.169089	-0.450611
C	-3.766088	-0.215430	1.794459
C	-0.232838	3.581520	-2.239773
H	-1.085129	-1.602412	-1.450471
H	-1.203263	-3.436312	0.186938
H	0.462659	-2.946605	-0.043251
H	-0.402373	-2.454945	1.415615
H	3.365777	-0.323209	2.781449
H	4.176934	-1.248047	-1.310161
H	-0.297328	0.170104	2.292289
H	0.847334	-0.520953	3.432898
H	0.999561	1.156589	2.954035
H	2.521121	-1.000999	-2.958485
H	1.127619	-1.901949	-2.397171
H	1.016085	-0.164553	-2.616803
H	4.956674	-0.964527	1.013701
H	0.637582	2.276963	0.600388
H	1.284319	1.971347	-1.001762
H	-3.592465	0.284215	2.742574
H	-4.341106	-1.124357	1.967502
H	-4.327220	0.448810	1.138225
H	0.781198	3.535753	-2.652533
H	-0.623723	4.582785	-2.414793
H	-0.857629	2.873153	-2.788533

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C19	1.426667
O1	C12	1.321011
O2	C18	1.391417
O2	C20	1.409158
O3	C11	1.218791
O4	C12	1.204965
N5	C6	1.463464
N5	C11	1.355558
N5	C7	1.427637
C6	H21	1.093744
C6	C12	1.520935
C6	C10	1.523911
C7	C8	1.396181
C7	C9	1.402694
C8	C13	1.394692
C8	C15	1.499320
C9	C14	1.388701
C9	C16	1.499572
C10	H22	1.089879
C10	H24	1.089599
C10	H23	1.088566
C11	C18	1.524307
C13	H25	1.083614
C13	C17	1.382165
C14	C17	1.387377
C14	H26	1.083118
C15	H29	1.092074
C15	H28	1.090924
C15	H27	1.085882
C16	H31	1.092619
C16	H30	1.088659
C16	H32	1.090731
C17	H33	1.082527
C18	H34	1.093793
C18	H35	1.098850
C19	H38	1.089370
C19	H36	1.085685
C19	H37	1.089375
C20	H40	1.089015
C20	H41	1.092376
C20	H39	1.095780

Solvation input


CPCM Dielectric	-0.03305243Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-940.01213896	Eh
Nuclear Repulsion	1713.94305828	Eh
Electronic Energy	-2653.95519723	Eh
One Electron Energy	-4686.08369559	Eh
Two Electron Energy	2032.12849835	Eh
Potential Energy	-1875.93346829	Eh
Kinetic Energy	935.92132933	Eh
Virial Ratio	2.00437089
Dispersion correction	-0.023224437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.35945	-2.77646	2.58299
y	-0.29164	-0.38885	-0.68049
z	0.80505	0.16680	0.97185
μ [Debye]			7.22487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.01213896	Eh
Final Single Point Energy	-940.03536339
CPCM Dielectric	-0.03305243	Eh
Nuclear Repulsion	1713.94305828	Eh
Dispersion correction	-0.023224437	Eh

Report data

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